3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide

C19H21ClN4O3S2 — CID 30396108

IUPAC3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(CSc2nnc(COc3ccccc3Cl)n2C)c1
InChIInChI=1S/C19H21ClN4O3S2/c1-23(2)29(25,26)15-8-6-7-14(11-15)13-28-19-22-21-18(24(19)3)12-27-17-10-5-4-9-16(17)20/h4-11H,12-13H2,1-3H3
InChIKeyGEMYZWMRZXABLW-UHFFFAOYSA-N
MW452.99 g/mol
LogP3.59
Rot. Bonds8

About 3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide

3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 30396108) has the molecular formula C19H21ClN4O3S2 and a molecular weight of 452.99 g/mol. Its IUPAC name is 3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
PubChem CID30396108
Molecular FormulaC19H21ClN4O3S2
Molecular Weight452.99 g/mol
Exact Mass452.07
IUPAC Name3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(CSc2nnc(COc3ccccc3Cl)n2C)c1
InChIInChI=1S/C19H21ClN4O3S2/c1-23(2)29(25,26)15-8-6-7-14(11-15)13-28-19-22-21-18(24(19)3)12-27-17-10-5-4-9-16(17)20/h4-11H,12-13H2,1-3H3
InChIKeyGEMYZWMRZXABLW-UHFFFAOYSA-N
XLogP3.59
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazole
CID 1306306
N,N-dimethyl-3-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide
CID 112778223
3-[(2-chloro-4-fluorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19633814
N-benzyl-N-tert-butyl-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30395921
3-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
CID 4850778
3-[(2,5-dichlorophenoxy)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 17304867
3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
CID 30030168
3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxybenzaldehyde
CID 55753603
3-[(2-chlorophenoxy)methyl]-4-cyclopropyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7360289
1-[3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 33161718
3-benzylsulfanyl-5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazole
CID 18284726
3-[(2-chlorophenoxy)methyl]-5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 33161503

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide (CID 30396108) is 3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(CSc2nnc(COc3ccccc3Cl)n2C)c1.
What is the InChIKey of 3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is GEMYZWMRZXABLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3S2/c1-23(2)29(25,26)15-8-6-7-14(11-15)13-28-19-22-21-18(24(19)3)12-27-17-10-5-4-9-16(17)20/h4-11H,12-13H2,1-3H3.
What are the key properties of 3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide?
3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 452.99 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 30396108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).